5058-0047 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(2-thienylmethyl)amino]phenyl benzoate

5058-0047 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(2-thienylmethyl)amino]phenyl benzoate
5058-0047 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(2-thienylmethyl)amino]phenyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5058-0047
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(2-thienylmethyl)amino]phenyl benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5058-0047

Molecular Formula

C25H18N2O4S2 (C25 H18 N2 O4 S2)

Compound Name

4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(2-thienylmethyl)amino]phenyl benzoate

IUPAC name

4-[(11-dioxo-1lambda62-benzothiazol-3-yl)[(thiophen-2-yl)methyl]amino]phenyl benzoate

SMILES

O=C(c1ccccc1)Oc(cc1)ccc1N(Cc1cccs1)C(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C25H18N2O4S2/c28-25(18-7-2-1-3-8-18)31-20-14-12-19(13-15-20)27(17-21-9-6-16-32-21)24-22-10-4-5-11-23(22)33(29,30)26-24/h1-16H,17H2

InChI Key

VKZKOVYPILDMEB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03271795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.848

Distribution Coefficient, logD

4.848

Water Solubility, LogSw

-4.87

Polar Surface Area

63.229

Acid Dissociation Constant (pKa)

34.11

Base Dissociation Constant (pKb)

-3.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

5058-0047 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5058-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5058-0047?
Check Price and Availability of 5058-0047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5058-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5058-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5058-0047
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5058-0047 available by request